PC-Compounds ::= { { id { id cid 7333784 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34 }, element { br, s, f, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 22, 22, 23, 23 }, aid2 { 24, 11, 21, 10, 12, 9, 10, 11, 11, 12, 26, 10, 12, 13, 15, 16, 14, 25, 19, 20, 17, 27, 18, 28, 21, 29, 21, 30, 22, 31, 23, 32, 24, 33, 24, 34 }, order { single, double, single, double, double, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 8, ltop 10, lbottom 12, right 13, rtop 25, rbottom 14, parity opposite, type planar } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34 }, conformers { { x { { 76993, 10, -4 }, { -23812, 10, -4 }, { -69846, 10, -4 }, { -9949, 10, -4 }, { 22668, 10, -4 }, { -1666, 10, -3 }, { 239, 10, -4 }, { 7009, 10, -4 }, { -30483, 10, -4 }, { -7196, 10, -4 }, { -13349, 10, -4 }, { 10997, 10, -4 }, { 16694, 10, -4 }, { 31151, 10, -4 }, { -37076, 10, -4 }, { -36895, 10, -4 }, { -50434, 10, -4 }, { -50253, 10, -4 }, { 37874, 10, -4 }, { 3782, 10, -3 }, { -57023, 10, -4 }, { 51586, 10, -4 }, { 51532, 10, -4 }, { 58415, 10, -4 }, { 1431, 10, -3 }, { 2572, 10, -4 }, { -32013, 10, -4 }, { -3169, 10, -3 }, { -55705, 10, -4 }, { -55384, 10, -4 }, { 32667, 10, -4 }, { 32572, 10, -4 }, { 56801, 10, -4 }, { 56703, 10, -4 } }, y { { -307, 10, -4 }, { -31462, 10, -4 }, { 11537, 10, -4 }, { 18089, 10, -4 }, { -16229, 10, -4 }, { -4448, 10, -4 }, { -21194, 10, -4 }, { 1655, 10, -4 }, { -308, 10, -4 }, { 6085, 10, -4 }, { -18254, 10, -4 }, { -12516, 10, -4 }, { 10904, 10, -4 }, { 8216, 10, -4 }, { 1464, 10, -4 }, { 183, 10, -3 }, { 5483, 10, -4 }, { 5847, 10, -4 }, { 8175, 10, -4 }, { 5767, 10, -4 }, { 7674, 10, -4 }, { 5627, 10, -4 }, { 3217, 10, -4 }, { 3147, 10, -4 }, { 21484, 10, -4 }, { -31079, 10, -4 }, { -204, 10, -4 }, { 439, 10, -4 }, { 6912, 10, -4 }, { 7557, 10, -4 }, { 10093, 10, -4 }, { 5797, 10, -4 }, { 5608, 10, -4 }, { 1304, 10, -4 } }, z { { 19, 10, -3 }, { -997, 10, -4 }, { 77, 10, -4 }, { -273, 10, -4 }, { 186, 10, -3 }, { -82, 10, -4 }, { 1082, 10, -4 }, { -54, 10, -4 }, { -41, 10, -4 }, { -302, 10, -4 }, { 231, 10, -4 }, { 1091, 10, -4 }, { -795, 10, -4 }, { -558, 10, -4 }, { -12099, 10, -4 }, { 12057, 10, -4 }, { -12059, 10, -4 }, { 12096, 10, -4 }, { 11571, 10, -4 }, { -12469, 10, -4 }, { 39, 10, -4 }, { 11794, 10, -4 }, { -12244, 10, -4 }, { -114, 10, -4 }, { -1624, 10, -4 }, { 1515, 10, -4 }, { -21565, 10, -4 }, { 21491, 10, -4 }, { -21445, 10, -4 }, { 21513, 10, -4 }, { 20916, 10, -4 }, { -21987, 10, -4 }, { 21331, 10, -4 }, { -21612, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "006FE79800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 945526, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 40597, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10835480 77 18129939113605018760", "11089746 13 17775283872179001016", "11315181 36 17275105063061909896", "11646440 116 18202293523720430633", "11796584 16 18341334470530609558", "12616971 3 17458626765642500998", "12643181 29 18413670223719654374", "12788726 201 17988083279435785777", "12838862 33 18337655465009191524", "13140716 1 18265897054018930184", "13533116 47 18130223749492958050", "13685833 64 9871743603306166477", "13914758 101 16200160859210335210", "14341114 176 15502376724826823412", "14790565 3 18339648819729904153", "14856354 85 15791741805858471939", "14933364 13 15719393932160967476", "15183329 4 16558754494391674596", "15196674 1 18266177412899826784", "15537594 2 17894625964070207378", "15788980 27 17458340862164098154", "15849732 13 17530686511727985180", "15927050 60 18334855017647536491", "1601671 61 18334012804761535836", "19489759 90 17203611488503381321", "200 152 15985108522162767348", "21033648 29 18262784221043124821", "21065198 48 11743576366423844436", "21150785 3 15985381188193429821", "21236236 1 18339641265030201495", "21756936 100 17703803505109280987", "22182313 1 18042962077862381751", "23198884 109 16774081761065044383", "23402539 116 18273492394475733980", "23536379 177 15913332376989062748", "23559900 14 18271805783095381848", "23569917 315 18411421730403825695", "23569943 247 17629498401287230486", "25147074 1 18336530677488790451", "335352 9 18410292527771464908", "34797466 226 16056597681616566425", "34934 24 18408599266595023115", "3545911 37 18411138039064643218", "404807 14 14830545261627073028", "4073 2 17703224126584127350", "4325135 7 10665229255061193890", "5104073 3 18263640843896064848", "5385378 56 18337113354358474971", "542803 24 17022901263657845300", "559249 180 18408884070377233286", "59755656 215 18340489976574656174", "59755656 520 18411975871230798495", "7226269 152 18343021099001166648" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 47473, 10, -2 }, { 1677, 10, -2 }, { 192, 10, -2 }, { 111, 10, -2 }, { 89, 10, -1 }, { 188, 10, -2 }, { 3, 10, -2 }, { -547, 10, -2 }, { 9, 10, -2 }, { -174, 10, -2 }, { -4, 10, -2 }, { 0, 10, 0 }, { -23, 10, -2 }, { 2, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1016761, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2684, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "34", "1 -0.11", "10 0.62", "11 0.5", "12 0.62", "13 -0.18", "14 0.03", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.38", "20 -0.15", "21 0.19", "22 -0.15", "23 -0.15", "24 0.11", "25 0.15", "26 0.37", "27 0.15", "28 0.15", "29 0.15", "3 -0.19", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.57", "5 -0.57", "6 -0.24", "7 -0.49", "8 0.03", "9 0.12" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 24, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "8", "1 1 hydrophobe", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "6 14 19 20 22 23 24 rings", "6 6 7 8 10 11 12 rings", "6 9 15 16 17 18 21 rings" } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }